Using VASP

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reciprocal space

Last post by liuhongfei « Thu Nov 24, 2011 11:53 am
Replies: 1
by abmo » Wed Nov 23, 2011 1:55 pm

1 Replies

2315 Views

Last post by liuhongfei
Thu Nov 24, 2011 11:53 am
How do I get value of polarization

Last post by lufly89 « Mon Nov 21, 2011 6:22 pm
Replies: 1
by lufly89 » Sat Nov 19, 2011 12:31 pm

1 Replies

2611 Views

Last post by lufly89
Mon Nov 21, 2011 6:22 pm
Entries of MAGMOM with LSORBIT = .TRUE.

Last post by liuhongfei « Fri Nov 18, 2011 1:19 pm
Replies: 2
by mdmukadam » Fri Nov 04, 2011 2:18 pm

2 Replies

3163 Views

Last post by liuhongfei
Fri Nov 18, 2011 1:19 pm
I am confused by the entropy.

Last post by vistawanted « Fri Nov 18, 2011 1:12 pm
Replies: 5
by dyc_2008 » Tue Nov 15, 2011 8:51 am

5 Replies

5561 Views

Last post by vistawanted
Fri Nov 18, 2011 1:12 pm
Some question about self-consistent calculation

Last post by dyc_2008 « Wed Nov 16, 2011 2:42 pm
Replies: 2
by dyc_2008 » Thu Nov 10, 2011 7:25 am

2 Replies

2652 Views

Last post by dyc_2008
Wed Nov 16, 2011 2:42 pm
How to derive the projected bulk band structure?

Last post by zzhlax « Wed Nov 16, 2011 11:36 am
Replies: 3
by zzhlax » Fri Nov 11, 2011 8:11 am

3 Replies

3743 Views

Last post by zzhlax
Wed Nov 16, 2011 11:36 am
vdW question

Last post by mispcs « Tue Nov 15, 2011 7:31 pm
Replies: 2
by mispcs » Tue Nov 15, 2011 4:39 pm

2 Replies

2722 Views

Last post by mispcs
Tue Nov 15, 2011 7:31 pm
which version of paw potential used in related vdw-DF calculation? LDA or GGA (PW91, PBE)

Last post by kelum « Fri Nov 11, 2011 1:16 pm
Replies: 1
by njuxyh » Fri Nov 11, 2011 9:27 am

1 Replies

3220 Views

Last post by kelum
Fri Nov 11, 2011 1:16 pm
is the parameters setting in vdw-DF functional needs to be varied withing different system

Last post by njuxyh « Fri Nov 11, 2011 9:10 am
Replies: 2
by njuxyh » Thu Nov 10, 2011 2:26 pm

2 Replies

3543 Views

Last post by njuxyh
Fri Nov 11, 2011 9:10 am
Explicit k-point mesh

Last post by tlchan « Thu Nov 10, 2011 6:07 am
Replies: 1
by darshw » Sat Nov 05, 2011 4:02 am

1 Replies

2499 Views

Last post by tlchan
Thu Nov 10, 2011 6:07 am
Band Structure Problem

Last post by Kety321 « Thu Nov 10, 2011 5:57 am
Replies: 15
by shaka » Sun Sep 30, 2007 5:59 pm
1

2
15 Replies

21084 Views

Last post by Kety321
Thu Nov 10, 2011 5:57 am
NEB question

Last post by gjenness « Wed Nov 09, 2011 11:02 pm
Replies: 2
by gjenness » Mon Oct 31, 2011 10:44 pm

2 Replies

2504 Views

Last post by gjenness
Wed Nov 09, 2011 11:02 pm
Kinetic Energy Term

Last post by sfli « Wed Nov 09, 2011 8:38 pm
Replies: 3
by xsavvas » Mon Jul 24, 2006 6:26 pm

3 Replies

4266 Views

Last post by sfli
Wed Nov 09, 2011 8:38 pm
Will the magnetic moment change during molecular dynamics simulation?

Last post by admin « Wed Nov 09, 2011 3:07 pm
Replies: 1
by fanghz » Wed Nov 09, 2011 1:22 am

1 Replies

2635 Views

Last post by admin
Wed Nov 09, 2011 3:07 pm
Dipolar contribution to MAE

Last post by blazing « Wed Nov 09, 2011 12:35 pm
Replies: 2
by blazing » Mon Nov 07, 2011 9:20 pm

2 Replies

2544 Views

Last post by blazing
Wed Nov 09, 2011 12:35 pm
MD Simulation - Initial Velocity

Last post by Dr Vitaly V. G. Chaban « Wed Nov 09, 2011 6:07 am
Replies: 1
by kmkumar » Wed Nov 02, 2011 3:09 pm

1 Replies

4946 Views

Last post by Dr Vitaly V. G. Chaban
Wed Nov 09, 2011 6:07 am
bader charge analysis

Last post by Dr Vitaly V. G. Chaban « Wed Nov 09, 2011 6:03 am
Replies: 1
by piaoxue001 » Fri Nov 04, 2011 5:28 pm

1 Replies

4893 Views

Last post by Dr Vitaly V. G. Chaban
Wed Nov 09, 2011 6:03 am
How to reproduce a MD calculation

Last post by vinchy « Sat Nov 05, 2011 1:09 am
Replies: 2
by vinchy » Wed Nov 02, 2011 11:22 pm

2 Replies

3190 Views

Last post by vinchy
Sat Nov 05, 2011 1:09 am
How to calculate ennergy band and DOS in non - spin polarized calculation?

Last post by jlbettis « Fri Nov 04, 2011 7:55 pm
Replies: 3
by phuongvlpt » Thu Aug 05, 2010 9:43 am

3 Replies

3561 Views

Last post by jlbettis
Fri Nov 04, 2011 7:55 pm
Wrong result from band structure calculation

Last post by hatdau « Fri Nov 04, 2011 2:16 am
Replies: 2
by agupta16 » Tue Oct 25, 2011 4:51 am

2 Replies

3393 Views

Last post by hatdau
Fri Nov 04, 2011 2:16 am

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